REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1em8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNATFYLLD NDTTVDGLSA VEQLVCEIAA ERWRSGKRVL IACEDEKQAY DATA SEQUENCE RLDEALWARP AESFVPHNLA GEGPRGGAPV EIAWPQKRSS SRRDILISLR DATA SEQUENCE TSFADFATAF TEVVDFVPYE DSLKQLARER YKAYRVAGFN LNTATWK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 K N 2.223 122.556 120.400 -0.113 0.000 2.138 2 K HA 0.542 4.862 4.320 -0.000 0.000 0.263 2 K C -1.188 175.469 176.600 0.095 0.000 0.965 2 K CA -0.862 55.339 56.287 -0.143 0.000 0.868 2 K CB 1.326 33.380 32.500 -0.742 0.000 1.083 2 K HN 0.523 nan 8.250 nan 0.000 0.443 3 N N 1.371 120.199 118.700 0.214 0.000 2.442 3 N HA 0.324 5.064 4.740 -0.000 0.000 0.274 3 N C -1.443 174.212 175.510 0.242 0.000 1.002 3 N CA -0.418 52.752 53.050 0.200 0.000 0.910 3 N CB 2.095 40.647 38.487 0.109 0.000 1.244 3 N HN 0.575 nan 8.380 nan 0.000 0.492 4 A N 1.668 124.562 122.820 0.124 0.000 2.318 4 A HA 0.692 5.011 4.320 -0.000 0.000 0.324 4 A C -0.234 177.256 177.584 -0.157 0.000 1.170 4 A CA -0.442 51.479 52.037 -0.194 0.000 0.810 4 A CB 0.819 19.414 19.000 -0.676 0.000 1.198 4 A HN 0.425 nan 8.150 nan 0.000 0.484 5 T N 2.196 116.606 114.554 -0.240 0.000 2.792 5 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 5 T C -1.062 173.422 174.700 -0.359 0.000 0.990 5 T CA 0.055 62.015 62.100 -0.234 0.000 0.960 5 T CB 0.310 68.990 68.868 -0.313 0.000 0.939 5 T HN 0.334 nan 8.240 nan 0.000 0.439 6 F N 2.825 122.574 119.950 -0.336 0.000 2.361 6 F HA 0.419 4.946 4.527 -0.000 0.000 0.364 6 F C -0.119 175.528 175.800 -0.254 0.000 1.120 6 F CA -1.182 56.669 58.000 -0.249 0.000 1.102 6 F CB 0.540 39.517 39.000 -0.038 0.000 1.183 6 F HN 0.541 nan 8.300 nan 0.000 0.476 7 Y N 4.191 124.496 120.300 0.007 0.000 2.359 7 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 7 Y C 0.083 176.136 175.900 0.254 0.000 1.058 7 Y CA -0.485 57.714 58.100 0.165 0.000 1.244 7 Y CB 0.634 39.224 38.460 0.217 0.000 1.187 7 Y HN 0.290 nan 8.280 nan 0.000 0.510 8 L N 5.702 127.130 121.223 0.341 0.000 2.260 8 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 8 L C -0.738 176.294 176.870 0.270 0.000 1.057 8 L CA -0.586 54.416 54.840 0.271 0.000 0.811 8 L CB 0.193 42.361 42.059 0.181 0.000 1.184 8 L HN 0.413 nan 8.230 nan 0.000 0.429 9 L N 3.514 124.892 121.223 0.258 0.000 2.418 9 L HA 0.185 4.525 4.340 -0.000 0.000 0.265 9 L C 0.842 177.815 176.870 0.173 0.000 1.143 9 L CA 0.249 55.204 54.840 0.192 0.000 0.809 9 L CB 0.644 42.793 42.059 0.149 0.000 1.124 9 L HN 0.598 nan 8.230 nan 0.000 0.456 10 D N 1.431 121.862 120.400 0.051 0.000 2.772 10 D HA 0.180 4.820 4.640 -0.000 0.000 0.272 10 D C -0.745 175.284 176.300 -0.453 0.000 1.314 10 D CA -0.268 53.700 54.000 -0.054 0.000 0.835 10 D CB -0.084 40.714 40.800 -0.004 0.000 1.080 10 D HN 0.632 nan 8.370 nan 0.000 0.482 11 N N -0.542 117.773 118.700 -0.642 0.000 4.310 11 N HA -0.003 4.737 4.740 -0.000 0.000 0.212 11 N C -1.846 173.476 175.510 -0.313 0.000 1.277 11 N CA -0.397 52.149 53.050 -0.841 0.000 0.854 11 N CB 0.755 39.003 38.487 -0.398 0.000 1.480 11 N HN -0.088 nan 8.380 nan 0.000 0.489 12 D N -0.178 120.137 120.400 -0.142 0.000 2.819 12 D HA 0.225 4.865 4.640 -0.000 0.000 0.326 12 D C -0.895 175.405 176.300 0.001 0.000 1.408 12 D CA 0.120 54.148 54.000 0.047 0.000 0.811 12 D CB 0.329 41.263 40.800 0.222 0.000 1.148 12 D HN 0.499 nan 8.370 nan 0.000 0.457 13 T N 0.710 115.235 114.554 -0.049 0.000 2.799 13 T HA 0.212 4.561 4.350 -0.000 0.000 0.296 13 T C 0.276 174.954 174.700 -0.035 0.000 0.947 13 T CA 0.194 62.270 62.100 -0.039 0.000 1.141 13 T CB 1.096 69.932 68.868 -0.054 0.000 0.891 13 T HN 0.032 nan 8.240 nan 0.000 0.533 14 T N 3.744 118.283 114.554 -0.024 0.000 2.799 14 T HA 0.498 4.847 4.350 -0.000 0.000 0.286 14 T C -0.142 174.542 174.700 -0.027 0.000 0.973 14 T CA -0.525 61.558 62.100 -0.028 0.000 1.035 14 T CB 0.842 69.698 68.868 -0.020 0.000 0.932 14 T HN 0.332 nan 8.240 nan 0.000 0.469 15 V N 3.725 123.619 119.914 -0.033 0.000 2.577 15 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 15 V C -0.220 175.857 176.094 -0.027 0.000 1.042 15 V CA -0.899 61.384 62.300 -0.028 0.000 0.872 15 V CB 1.701 33.506 31.823 -0.030 0.000 0.998 15 V HN 1.004 nan 8.190 nan 0.000 0.423 16 D N 3.981 124.370 120.400 -0.019 0.000 2.751 16 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 16 D C 1.289 177.578 176.300 -0.018 0.000 1.149 16 D CA 1.626 55.617 54.000 -0.015 0.000 0.682 16 D CB -1.008 39.785 40.800 -0.012 0.000 1.068 16 D HN 1.506 nan 8.370 nan 0.000 0.429 17 G N -1.070 107.718 108.800 -0.020 0.000 2.179 17 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 17 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 17 G C 0.279 175.160 174.900 -0.032 0.000 0.977 17 G CA 0.439 45.526 45.100 -0.022 0.000 0.641 17 G HN 0.477 nan 8.290 nan 0.000 0.533 18 L N 2.132 123.331 121.223 -0.041 0.000 2.282 18 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 18 L C 1.312 178.143 176.870 -0.065 0.000 1.033 18 L CA -0.311 54.493 54.840 -0.059 0.000 0.807 18 L CB 1.633 43.648 42.059 -0.072 0.000 1.209 18 L HN 0.379 nan 8.230 nan 0.000 0.423 19 S N 1.975 117.630 115.700 -0.075 0.000 2.596 19 S HA 0.241 4.711 4.470 -0.000 0.000 0.260 19 S C 1.270 175.809 174.600 -0.103 0.000 1.336 19 S CA -0.068 58.088 58.200 -0.075 0.000 0.993 19 S CB 1.388 64.542 63.200 -0.077 0.000 0.923 19 S HN 0.705 nan 8.310 nan 0.000 0.567 20 A N 1.120 123.887 122.820 -0.088 0.000 1.940 20 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 20 A C 2.155 179.630 177.584 -0.181 0.000 1.176 20 A CA 1.728 53.702 52.037 -0.105 0.000 0.631 20 A CB -1.331 17.629 19.000 -0.067 0.000 0.814 20 A HN 0.792 nan 8.150 nan 0.000 0.446 21 V N 0.176 119.951 119.914 -0.231 0.000 2.295 21 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 21 V C 2.350 178.141 176.094 -0.505 0.000 1.049 21 V CA 2.282 64.307 62.300 -0.458 0.000 1.024 21 V CB -0.926 30.616 31.823 -0.468 0.000 0.648 21 V HN 0.673 nan 8.190 nan 0.000 0.447 22 E N -0.220 119.785 120.200 -0.325 0.000 2.204 22 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 22 E C 2.265 178.715 176.600 -0.250 0.000 0.990 22 E CA 1.159 57.398 56.400 -0.268 0.000 0.821 22 E CB -0.168 29.428 29.700 -0.173 0.000 0.750 22 E HN 0.687 nan 8.360 nan 0.000 0.477 23 Q N 0.304 119.970 119.800 -0.224 0.000 2.079 23 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 23 Q C 2.235 178.087 176.000 -0.247 0.000 0.974 23 Q CA 0.820 56.508 55.803 -0.191 0.000 0.840 23 Q CB -0.089 28.565 28.738 -0.140 0.000 0.898 23 Q HN 0.174 nan 8.270 nan 0.000 0.430 24 L N 0.298 121.334 121.223 -0.311 0.000 2.141 24 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 24 L C 2.009 178.601 176.870 -0.463 0.000 1.094 24 L CA 1.261 55.856 54.840 -0.408 0.000 0.763 24 L CB -0.358 41.473 42.059 -0.380 0.000 0.908 24 L HN -0.003 nan 8.230 nan 0.000 0.437 25 V N -1.216 118.458 119.914 -0.399 0.000 2.287 25 V HA -0.381 3.739 4.120 -0.000 0.000 0.248 25 V C 2.656 178.577 176.094 -0.288 0.000 1.053 25 V CA 1.963 64.090 62.300 -0.288 0.000 1.027 25 V CB -0.923 30.751 31.823 -0.248 0.000 0.646 25 V HN 0.615 nan 8.190 nan 0.000 0.447 26 C N -0.262 118.869 119.300 -0.281 0.000 2.413 26 C HA -0.144 4.315 4.460 -0.000 0.000 0.276 26 C C 2.766 177.612 174.990 -0.241 0.000 1.248 26 C CA 0.874 59.735 59.018 -0.262 0.000 1.742 26 C CB -1.022 26.582 27.740 -0.226 0.000 2.017 26 C HN 0.592 nan 8.230 nan 0.000 0.481 27 E N 0.711 120.742 120.200 -0.282 0.000 2.051 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 27 E C 2.014 178.414 176.600 -0.333 0.000 0.991 27 E CA 1.175 57.427 56.400 -0.246 0.000 0.799 27 E CB -0.434 29.078 29.700 -0.312 0.000 0.748 27 E HN 0.664 nan 8.360 nan 0.000 0.449 28 I N 1.160 121.339 120.570 -0.652 0.000 2.202 28 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 28 I C 2.561 178.561 176.117 -0.195 0.000 1.091 28 I CA 1.050 61.975 61.300 -0.624 0.000 1.368 28 I CB -0.472 37.116 38.000 -0.686 0.000 1.058 28 I HN -0.013 nan 8.210 nan 0.000 0.410 29 A N 0.960 123.677 122.820 -0.171 0.000 1.908 29 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 29 A C 2.555 180.150 177.584 0.020 0.000 1.181 29 A CA 1.992 53.980 52.037 -0.081 0.000 0.627 29 A CB -0.796 18.109 19.000 -0.158 0.000 0.818 29 A HN 0.447 nan 8.150 nan 0.000 0.445 30 A N -0.619 122.202 122.820 0.002 0.000 1.898 30 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 30 A C 2.100 179.839 177.584 0.259 0.000 1.181 30 A CA 1.781 53.903 52.037 0.142 0.000 0.620 30 A CB -0.454 18.592 19.000 0.076 0.000 0.819 30 A HN 0.522 nan 8.150 nan 0.000 0.442 31 E N 0.011 120.330 120.200 0.198 0.000 2.106 31 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 31 E C 2.118 178.832 176.600 0.189 0.000 0.984 31 E CA 0.845 57.385 56.400 0.232 0.000 0.806 31 E CB -0.218 29.711 29.700 0.382 0.000 0.750 31 E HN 0.388 nan 8.360 nan 0.000 0.458 32 R N -0.257 120.350 120.500 0.180 0.000 2.073 32 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 32 R C 2.077 178.468 176.300 0.153 0.000 1.120 32 R CA 1.239 57.429 56.100 0.150 0.000 0.967 32 R CB -1.216 29.162 30.300 0.129 0.000 0.862 32 R HN 0.328 nan 8.270 nan 0.000 0.436 33 W N 2.230 123.547 121.300 0.028 0.000 2.355 33 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 33 W C 2.243 178.788 176.519 0.044 0.000 1.206 33 W CA 1.501 58.862 57.345 0.027 0.000 1.284 33 W CB -0.366 29.097 29.460 0.006 0.000 1.145 33 W HN -0.029 nan 8.180 nan 0.000 0.502 34 R N 0.592 120.988 120.500 -0.173 0.000 2.152 34 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 34 R C 2.206 178.319 176.300 -0.312 0.000 1.117 34 R CA 1.776 57.600 56.100 -0.460 0.000 0.981 34 R CB -0.531 29.724 30.300 -0.075 0.000 0.870 34 R HN 0.304 nan 8.270 nan 0.000 0.451 35 S N -1.520 114.093 115.700 -0.144 0.000 2.603 35 S HA 0.140 4.610 4.470 -0.000 0.000 0.220 35 S C 1.079 175.613 174.600 -0.110 0.000 0.967 35 S CA 0.332 58.480 58.200 -0.087 0.000 0.920 35 S CB 0.684 63.883 63.200 -0.003 0.000 0.773 35 S HN 0.530 nan 8.310 nan 0.000 0.529 36 G N 0.757 109.437 108.800 -0.201 0.000 2.134 36 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 36 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 36 G C -0.149 174.722 174.900 -0.048 0.000 0.993 36 G CA -0.178 44.829 45.100 -0.156 0.000 0.669 36 G HN 0.457 nan 8.290 nan 0.000 0.519 37 K N 0.259 120.662 120.400 0.004 0.000 2.095 37 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 37 K C 0.470 177.163 176.600 0.154 0.000 0.977 37 K CA -0.708 55.629 56.287 0.083 0.000 0.900 37 K CB 0.910 33.471 32.500 0.100 0.000 1.060 37 K HN 0.213 nan 8.250 nan 0.000 0.449 38 R N 1.145 121.733 120.500 0.146 0.000 2.229 38 R HA 0.368 4.708 4.340 -0.000 0.000 0.328 38 R C -0.486 175.906 176.300 0.155 0.000 1.009 38 R CA -0.693 55.502 56.100 0.160 0.000 0.864 38 R CB 0.938 31.310 30.300 0.121 0.000 1.085 38 R HN 0.235 nan 8.270 nan 0.000 0.453 39 V N 4.701 124.697 119.914 0.136 0.000 2.513 39 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 39 V C -0.410 175.716 176.094 0.054 0.000 1.035 39 V CA -0.980 61.377 62.300 0.095 0.000 0.889 39 V CB 1.874 33.737 31.823 0.067 0.000 0.988 39 V HN 0.501 nan 8.190 nan 0.000 0.440 40 L N 5.884 127.131 121.223 0.040 0.000 2.333 40 L HA 0.657 4.997 4.340 -0.000 0.000 0.280 40 L C -0.701 176.131 176.870 -0.064 0.000 1.004 40 L CA 0.081 54.918 54.840 -0.005 0.000 0.820 40 L CB 1.318 43.403 42.059 0.043 0.000 1.247 40 L HN 0.562 nan 8.230 nan 0.000 0.416 41 I N 5.524 126.058 120.570 -0.059 0.000 2.354 41 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 41 I C 0.011 176.114 176.117 -0.024 0.000 1.007 41 I CA -0.554 60.717 61.300 -0.047 0.000 1.167 41 I CB 1.649 39.614 38.000 -0.059 0.000 1.320 41 I HN 0.786 nan 8.210 nan 0.000 0.458 42 A N 6.497 129.319 122.820 0.004 0.000 2.391 42 A HA 0.445 4.765 4.320 -0.000 0.000 0.316 42 A C -0.145 177.504 177.584 0.108 0.000 1.381 42 A CA -0.321 51.751 52.037 0.059 0.000 0.998 42 A CB -0.070 19.046 19.000 0.193 0.000 1.147 42 A HN 0.775 nan 8.150 nan 0.000 0.545 43 C N 1.574 120.949 119.300 0.124 0.000 2.459 43 C HA 0.281 4.741 4.460 -0.000 0.000 0.374 43 C C 1.963 177.051 174.990 0.163 0.000 1.241 43 C CA -0.088 59.011 59.018 0.135 0.000 2.352 43 C CB 0.840 28.677 27.740 0.162 0.000 2.490 43 C HN 1.063 nan 8.230 nan 0.000 0.583 44 E N 0.952 121.225 120.200 0.122 0.000 2.208 44 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 44 E C 0.350 177.028 176.600 0.130 0.000 0.988 44 E CA 1.146 57.615 56.400 0.115 0.000 0.828 44 E CB 0.207 29.952 29.700 0.075 0.000 0.763 44 E HN 0.887 nan 8.360 nan 0.000 0.478 45 D N -1.943 118.532 120.400 0.125 0.000 2.602 45 D HA -0.004 4.636 4.640 -0.000 0.000 0.236 45 D C 0.263 176.586 176.300 0.038 0.000 1.209 45 D CA -0.539 53.517 54.000 0.093 0.000 0.831 45 D CB 0.769 41.583 40.800 0.023 0.000 1.478 45 D HN 0.024 nan 8.370 nan 0.000 0.438 46 E N 0.803 120.902 120.200 -0.168 0.000 2.085 46 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 46 E C 1.730 178.157 176.600 -0.288 0.000 0.994 46 E CA 1.344 57.365 56.400 -0.632 0.000 0.801 46 E CB 0.152 29.312 29.700 -0.901 0.000 0.743 46 E HN 0.449 nan 8.360 nan 0.000 0.453 47 K N 0.378 120.658 120.400 -0.199 0.000 2.097 47 K HA -0.245 4.075 4.320 -0.000 0.000 0.206 47 K C 2.320 178.908 176.600 -0.020 0.000 1.049 47 K CA 1.708 57.916 56.287 -0.131 0.000 0.933 47 K CB -0.071 32.353 32.500 -0.127 0.000 0.717 47 K HN 0.160 nan 8.250 nan 0.000 0.442 48 Q N -0.137 119.658 119.800 -0.007 0.000 2.119 48 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 48 Q C 1.847 177.871 176.000 0.040 0.000 0.972 48 Q CA 1.381 57.193 55.803 0.014 0.000 0.847 48 Q CB -0.158 28.593 28.738 0.021 0.000 0.903 48 Q HN 0.389 nan 8.270 nan 0.000 0.433 49 A N -0.035 122.831 122.820 0.077 0.000 1.908 49 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 49 A C 1.673 179.271 177.584 0.024 0.000 1.181 49 A CA 1.409 53.507 52.037 0.102 0.000 0.627 49 A CB -0.969 18.185 19.000 0.257 0.000 0.818 49 A HN 0.579 nan 8.150 nan 0.000 0.445 50 Y N -0.627 119.612 120.300 -0.102 0.000 2.352 50 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 50 Y C 2.512 178.391 175.900 -0.036 0.000 1.136 50 Y CA 1.444 59.502 58.100 -0.070 0.000 1.227 50 Y CB -0.314 38.077 38.460 -0.116 0.000 0.991 50 Y HN 0.337 nan 8.280 nan 0.000 0.545 51 R N 0.157 120.713 120.500 0.093 0.000 2.075 51 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 51 R C 1.818 178.111 176.300 -0.011 0.000 1.126 51 R CA 1.284 57.404 56.100 0.032 0.000 0.963 51 R CB -0.363 29.939 30.300 0.004 0.000 0.858 51 R HN 0.325 nan 8.270 nan 0.000 0.435 52 L N 0.196 121.396 121.223 -0.038 0.000 2.179 52 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 52 L C 2.010 178.798 176.870 -0.137 0.000 1.096 52 L CA 0.836 55.612 54.840 -0.106 0.000 0.779 52 L CB -0.384 41.603 42.059 -0.119 0.000 0.922 52 L HN 0.243 nan 8.230 nan 0.000 0.443 53 D N 0.372 120.737 120.400 -0.059 0.000 2.144 53 D HA -0.254 4.386 4.640 -0.000 0.000 0.199 53 D C 2.043 178.421 176.300 0.130 0.000 0.984 53 D CA 1.324 55.337 54.000 0.023 0.000 0.834 53 D CB 0.280 41.056 40.800 -0.040 0.000 0.955 53 D HN 0.353 nan 8.370 nan 0.000 0.465 54 E N -0.583 119.674 120.200 0.095 0.000 2.060 54 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 54 E C 2.045 178.704 176.600 0.097 0.000 0.974 54 E CA 0.715 57.214 56.400 0.166 0.000 0.808 54 E CB -0.135 29.635 29.700 0.116 0.000 0.768 54 E HN 0.207 nan 8.360 nan 0.000 0.453 55 A N 1.471 124.285 122.820 -0.011 0.000 1.948 55 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 55 A C 2.176 179.676 177.584 -0.141 0.000 1.177 55 A CA 1.100 53.099 52.037 -0.064 0.000 0.636 55 A CB -0.748 18.192 19.000 -0.101 0.000 0.815 55 A HN 0.382 nan 8.150 nan 0.000 0.449 56 L N -2.508 118.519 121.223 -0.327 0.000 2.456 56 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 56 L C 1.955 178.567 176.870 -0.430 0.000 1.148 56 L CA 0.521 55.004 54.840 -0.596 0.000 0.825 56 L CB -0.218 41.005 42.059 -1.393 0.000 0.937 56 L HN 0.682 nan 8.230 nan 0.000 0.450 57 W N -2.009 119.291 121.300 -0.000 0.000 3.077 57 W HA 0.108 4.768 4.660 -0.000 0.000 0.266 57 W C 2.129 178.636 176.519 -0.019 0.000 1.300 57 W CA 0.346 57.692 57.345 0.002 0.000 1.586 57 W CB 0.244 29.703 29.460 -0.001 0.000 1.103 57 W HN 0.040 nan 8.180 nan 0.000 0.652 58 A N 0.398 123.310 122.820 0.153 0.000 2.108 58 A HA 0.233 4.553 4.320 -0.000 0.000 0.206 58 A C 0.845 178.454 177.584 0.042 0.000 1.212 58 A CA 0.123 52.217 52.037 0.095 0.000 0.843 58 A CB 0.018 19.059 19.000 0.068 0.000 0.902 58 A HN 0.138 nan 8.150 nan 0.000 0.477 59 R N -0.723 119.770 120.500 -0.012 0.000 2.725 59 R HA 0.573 4.912 4.340 -0.000 0.000 0.277 59 R C -3.531 172.718 176.300 -0.086 0.000 0.987 59 R CA -2.061 54.018 56.100 -0.035 0.000 0.901 59 R CB 0.578 30.849 30.300 -0.048 0.000 1.207 59 R HN -0.158 nan 8.270 nan 0.000 0.463 60 P HA 0.008 nan 4.420 nan 0.000 0.271 60 P C -0.461 176.860 177.300 0.035 0.000 1.233 60 P CA -0.059 63.044 63.100 0.005 0.000 0.789 60 P CB 0.477 32.200 31.700 0.038 0.000 0.951 61 A N 1.363 124.211 122.820 0.046 0.000 2.483 61 A HA 0.073 4.393 4.320 -0.000 0.000 0.238 61 A C 0.511 178.143 177.584 0.079 0.000 1.070 61 A CA -0.053 52.019 52.037 0.058 0.000 0.770 61 A CB -0.902 18.128 19.000 0.049 0.000 1.008 61 A HN 0.720 nan 8.150 nan 0.000 0.497 62 E N -0.753 119.501 120.200 0.090 0.000 2.297 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.228 62 E C -0.047 176.637 176.600 0.140 0.000 1.213 62 E CA 0.816 57.281 56.400 0.107 0.000 0.712 62 E CB -1.727 28.025 29.700 0.086 0.000 1.202 62 E HN 1.002 nan 8.360 nan 0.000 0.376 63 S N -0.274 115.524 115.700 0.163 0.000 2.595 63 S HA 0.751 5.221 4.470 -0.000 0.000 0.281 63 S C -0.900 173.869 174.600 0.281 0.000 1.117 63 S CA -0.994 57.330 58.200 0.206 0.000 0.873 63 S CB 1.989 65.277 63.200 0.147 0.000 1.108 63 S HN 0.239 nan 8.310 nan 0.000 0.477 64 F N 1.967 121.999 119.950 0.137 0.000 2.646 64 F HA 0.566 5.093 4.527 0.000 0.000 0.364 64 F C -1.306 174.447 175.800 -0.079 0.000 1.137 64 F CA -0.612 57.476 58.000 0.146 0.000 1.085 64 F CB 1.154 40.261 39.000 0.178 0.000 1.331 64 F HN 0.504 nan 8.300 nan 0.000 0.472 65 V N 7.831 127.471 119.914 -0.457 0.000 2.304 65 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 65 V C -1.978 173.569 176.094 -0.912 0.000 1.036 65 V CA -1.732 60.075 62.300 -0.821 0.000 0.840 65 V CB 0.801 32.258 31.823 -0.611 0.000 1.036 65 V HN 0.496 nan 8.190 nan 0.000 0.466 66 P HA 0.130 nan 4.420 nan 0.000 0.265 66 P C -0.656 176.371 177.300 -0.455 0.000 1.222 66 P CA 0.641 63.422 63.100 -0.532 0.000 0.767 66 P CB 0.237 31.777 31.700 -0.267 0.000 0.801 67 H N 1.554 120.303 119.070 -0.535 0.000 3.017 67 H HA 0.547 5.103 4.556 -0.000 0.000 0.346 67 H C -1.381 173.820 175.328 -0.211 0.000 1.286 67 H CA -0.841 54.962 56.048 -0.408 0.000 1.120 67 H CB 1.493 30.923 29.762 -0.554 0.000 1.860 67 H HN 0.295 nan 8.280 nan 0.000 0.542 68 N N 0.250 118.880 118.700 -0.117 0.000 2.823 68 N HA 0.242 4.982 4.740 -0.000 0.000 0.251 68 N C -0.730 174.766 175.510 -0.022 0.000 1.392 68 N CA -0.683 52.317 53.050 -0.084 0.000 0.864 68 N CB 2.737 41.190 38.487 -0.056 0.000 1.481 68 N HN 0.451 nan 8.380 nan 0.000 0.508 69 L N 1.649 122.866 121.223 -0.010 0.000 2.426 69 L HA 0.213 4.553 4.340 -0.000 0.000 0.271 69 L C 1.945 178.807 176.870 -0.014 0.000 1.169 69 L CA -0.135 54.741 54.840 0.059 0.000 0.836 69 L CB 0.453 42.586 42.059 0.122 0.000 1.112 69 L HN 0.796 nan 8.230 nan 0.000 0.465 70 A N 3.251 125.990 122.820 -0.135 0.000 1.968 70 A HA -0.285 4.035 4.320 -0.000 0.000 0.227 70 A C 1.869 179.352 177.584 -0.168 0.000 1.381 70 A CA 2.550 54.439 52.037 -0.246 0.000 0.697 70 A CB -1.307 17.379 19.000 -0.523 0.000 0.836 70 A HN 1.013 nan 8.150 nan 0.000 0.497 71 G N -1.291 107.433 108.800 -0.126 0.000 3.141 71 G HA2 0.390 4.350 3.960 -0.000 0.000 0.218 71 G HA3 0.390 4.350 3.960 -0.000 0.000 0.218 71 G C 0.372 175.263 174.900 -0.014 0.000 1.170 71 G CA 0.348 45.411 45.100 -0.060 0.000 0.769 71 G HN 0.693 nan 8.290 nan 0.000 0.546 72 E N -0.995 119.199 120.200 -0.009 0.000 2.396 72 E HA 0.621 4.971 4.350 -0.000 0.000 0.251 72 E C 0.618 177.212 176.600 -0.011 0.000 0.949 72 E CA -0.556 55.845 56.400 0.001 0.000 0.834 72 E CB 1.601 31.308 29.700 0.012 0.000 1.309 72 E HN 0.246 nan 8.360 nan 0.000 0.405 73 G N 0.450 109.247 108.800 -0.005 0.000 2.660 73 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 73 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 73 G C -2.583 172.320 174.900 0.004 0.000 1.345 73 G CA -0.891 44.207 45.100 -0.004 0.000 0.877 73 G HN 0.429 nan 8.290 nan 0.000 0.549 74 P HA 0.390 nan 4.420 nan 0.000 0.273 74 P C 0.228 177.534 177.300 0.011 0.000 1.250 74 P CA -0.682 62.428 63.100 0.017 0.000 0.793 74 P CB 0.402 32.120 31.700 0.031 0.000 1.011 75 R N 1.140 121.647 120.500 0.012 0.000 2.640 75 R HA 0.126 4.466 4.340 -0.000 0.000 0.270 75 R C 1.103 177.407 176.300 0.007 0.000 1.024 75 R CA 1.432 57.536 56.100 0.006 0.000 1.085 75 R CB -1.035 29.269 30.300 0.008 0.000 0.963 75 R HN 0.838 nan 8.270 nan 0.000 0.426 76 G N 1.632 110.431 108.800 -0.001 0.000 2.184 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 76 G C 0.651 175.551 174.900 -0.001 0.000 0.975 76 G CA 0.522 45.621 45.100 -0.001 0.000 0.642 76 G HN 1.576 nan 8.290 nan 0.000 0.536 77 G N -1.084 107.713 108.800 -0.004 0.000 2.758 77 G HA2 0.439 4.399 3.960 -0.000 0.000 0.686 77 G HA3 0.439 4.399 3.960 -0.000 0.000 0.686 77 G C 0.344 175.248 174.900 0.006 0.000 1.389 77 G CA 0.765 45.860 45.100 -0.009 0.000 0.845 77 G HN 2.163 nan 8.290 nan 0.000 0.572 78 A N 1.075 123.891 122.820 -0.005 0.000 2.346 78 A HA 0.776 5.096 4.320 -0.000 0.000 0.252 78 A C -0.280 177.312 177.584 0.013 0.000 1.089 78 A CA -0.092 51.943 52.037 -0.004 0.000 0.797 78 A CB 0.157 19.130 19.000 -0.044 0.000 1.047 78 A HN 0.579 nan 8.150 nan 0.000 0.494 79 P HA -0.060 nan 4.420 nan 0.000 0.216 79 P C -0.159 177.171 177.300 0.050 0.000 1.150 79 P CA 1.062 64.226 63.100 0.106 0.000 0.843 79 P CB 0.074 31.898 31.700 0.205 0.000 0.787 80 V N 0.123 119.995 119.914 -0.070 0.000 2.350 80 V HA 0.245 4.365 4.120 -0.000 0.000 0.285 80 V C -0.045 176.015 176.094 -0.057 0.000 1.014 80 V CA -0.786 61.468 62.300 -0.077 0.000 0.831 80 V CB 1.346 33.052 31.823 -0.194 0.000 1.000 80 V HN -0.037 nan 8.190 nan 0.000 0.433 81 E N 5.079 125.256 120.200 -0.038 0.000 2.179 81 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 81 E C -1.200 175.368 176.600 -0.052 0.000 0.945 81 E CA -0.686 55.688 56.400 -0.044 0.000 0.792 81 E CB 1.555 31.227 29.700 -0.047 0.000 1.125 81 E HN 0.660 nan 8.360 nan 0.000 0.397 82 I N 3.959 124.507 120.570 -0.036 0.000 2.354 82 I HA 0.488 4.658 4.170 -0.000 0.000 0.286 82 I C -0.112 176.023 176.117 0.028 0.000 1.007 82 I CA -0.465 60.835 61.300 0.000 0.000 1.167 82 I CB 1.412 39.425 38.000 0.022 0.000 1.320 82 I HN 0.533 nan 8.210 nan 0.000 0.458 83 A N 6.310 129.114 122.820 -0.026 0.000 2.344 83 A HA 0.959 5.279 4.320 -0.000 0.000 0.307 83 A C -1.655 175.990 177.584 0.102 0.000 1.151 83 A CA -0.503 51.418 52.037 -0.193 0.000 0.842 83 A CB 1.229 20.009 19.000 -0.367 0.000 1.350 83 A HN 0.791 nan 8.150 nan 0.000 0.459 84 W N -2.253 119.035 121.300 -0.020 0.000 3.083 84 W HA 0.657 5.317 4.660 -0.000 0.000 0.333 84 W C -2.431 174.097 176.519 0.014 0.000 1.217 84 W CA -1.957 55.397 57.345 0.015 0.000 1.170 84 W CB 0.424 29.910 29.460 0.043 0.000 1.437 84 W HN 0.432 nan 8.180 nan 0.000 0.557 85 P HA -0.270 nan 4.420 nan 0.000 0.216 85 P C 0.368 177.723 177.300 0.092 0.000 1.154 85 P CA 1.919 65.107 63.100 0.145 0.000 0.865 85 P CB 0.248 32.055 31.700 0.179 0.000 0.789 86 Q N 0.233 120.177 119.800 0.240 0.000 2.938 86 Q HA 0.319 4.659 4.340 -0.000 0.000 0.343 86 Q C -0.272 175.728 176.000 -0.001 0.000 1.185 86 Q CA 0.456 56.377 55.803 0.196 0.000 0.939 86 Q CB -0.176 28.758 28.738 0.327 0.000 1.480 86 Q HN 0.080 nan 8.270 nan 0.000 0.442 87 K N 0.043 120.249 120.400 -0.323 0.000 2.545 87 K HA 0.249 4.569 4.320 -0.000 0.000 0.291 87 K C -1.660 174.651 176.600 -0.482 0.000 1.093 87 K CA -0.441 55.508 56.287 -0.563 0.000 1.012 87 K CB 0.638 32.248 32.500 -1.484 0.000 1.354 87 K HN 0.099 nan 8.250 nan 0.000 0.460 88 R N 1.853 122.174 120.500 -0.299 0.000 2.590 88 R HA 0.378 4.718 4.340 -0.000 0.000 0.274 88 R C -0.303 175.833 176.300 -0.272 0.000 1.061 88 R CA 0.526 56.478 56.100 -0.247 0.000 1.081 88 R CB 0.397 30.606 30.300 -0.152 0.000 0.984 88 R HN 0.741 nan 8.270 nan 0.000 0.448 89 S N 1.492 117.039 115.700 -0.255 0.000 2.730 89 S HA 0.489 4.959 4.470 -0.000 0.000 0.284 89 S C -0.410 174.109 174.600 -0.135 0.000 1.153 89 S CA -0.874 57.198 58.200 -0.213 0.000 0.995 89 S CB 1.367 64.435 63.200 -0.221 0.000 1.058 89 S HN 0.519 nan 8.310 nan 0.000 0.552 90 S N 1.631 117.271 115.700 -0.100 0.000 2.548 90 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 90 S C 0.432 175.003 174.600 -0.048 0.000 1.315 90 S CA -0.690 57.472 58.200 -0.063 0.000 1.050 90 S CB 0.709 63.884 63.200 -0.042 0.000 0.918 90 S HN 0.697 nan 8.310 nan 0.000 0.497 91 S N 1.861 117.531 115.700 -0.051 0.000 2.652 91 S HA 0.652 5.121 4.470 -0.000 0.000 0.267 91 S C 1.133 175.706 174.600 -0.045 0.000 1.201 91 S CA -0.165 57.998 58.200 -0.062 0.000 0.996 91 S CB 0.131 63.293 63.200 -0.063 0.000 1.054 91 S HN 1.148 nan 8.310 nan 0.000 0.561 92 R N 0.108 120.569 120.500 -0.065 0.000 3.267 92 R HA -0.183 4.157 4.340 -0.000 0.000 0.254 92 R C -0.360 175.936 176.300 -0.006 0.000 0.993 92 R CA 1.480 57.556 56.100 -0.040 0.000 0.670 92 R CB -2.751 27.539 30.300 -0.016 0.000 1.125 92 R HN 0.595 nan 8.270 nan 0.000 0.434 93 R N 0.040 120.532 120.500 -0.015 0.000 2.599 93 R HA 0.413 4.753 4.340 -0.000 0.000 0.295 93 R C -0.082 176.307 176.300 0.148 0.000 0.963 93 R CA -0.542 55.622 56.100 0.105 0.000 0.883 93 R CB 1.585 32.017 30.300 0.219 0.000 1.171 93 R HN 0.405 nan 8.270 nan 0.000 0.450 94 D N 1.458 121.972 120.400 0.190 0.000 2.216 94 D HA 0.023 4.663 4.640 -0.000 0.000 0.208 94 D C 0.545 177.033 176.300 0.313 0.000 0.960 94 D CA 1.102 55.221 54.000 0.198 0.000 0.861 94 D CB 0.746 41.625 40.800 0.131 0.000 0.985 94 D HN 0.315 nan 8.370 nan 0.000 0.493 95 I N 0.696 121.447 120.570 0.301 0.000 2.619 95 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 95 I C -1.878 174.232 176.117 -0.012 0.000 1.100 95 I CA -1.058 60.358 61.300 0.193 0.000 1.043 95 I CB 2.429 40.495 38.000 0.111 0.000 1.239 95 I HN -0.268 nan 8.210 nan 0.000 0.420 96 L N 8.625 129.653 121.223 -0.325 0.000 2.296 96 L HA 0.604 4.944 4.340 -0.000 0.000 0.286 96 L C -1.300 175.403 176.870 -0.278 0.000 1.023 96 L CA -0.043 54.447 54.840 -0.583 0.000 0.812 96 L CB 1.249 42.587 42.059 -1.203 0.000 1.223 96 L HN 0.449 nan 8.230 nan 0.000 0.421 97 I N 4.513 124.980 120.570 -0.172 0.000 2.359 97 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 97 I C -0.071 176.029 176.117 -0.028 0.000 1.018 97 I CA -0.265 60.983 61.300 -0.087 0.000 1.173 97 I CB 1.427 39.417 38.000 -0.016 0.000 1.326 97 I HN 0.665 nan 8.210 nan 0.000 0.462 98 S N 6.712 122.389 115.700 -0.038 0.000 2.442 98 S HA 0.527 4.997 4.470 -0.000 0.000 0.297 98 S C 0.354 175.028 174.600 0.124 0.000 1.131 98 S CA -0.569 57.649 58.200 0.031 0.000 1.092 98 S CB 0.800 63.984 63.200 -0.027 0.000 0.998 98 S HN 0.611 nan 8.310 nan 0.000 0.478 99 L N 4.499 125.794 121.223 0.119 0.000 2.818 99 L HA 0.360 4.700 4.340 -0.000 0.000 0.243 99 L C 0.478 177.402 176.870 0.090 0.000 1.185 99 L CA -0.426 54.483 54.840 0.115 0.000 0.988 99 L CB -0.017 42.077 42.059 0.058 0.000 1.292 99 L HN 0.391 nan 8.230 nan 0.000 0.519 100 R N 0.474 121.019 120.500 0.074 0.000 2.438 100 R HA 0.120 4.460 4.340 -0.000 0.000 0.287 100 R C 1.485 177.815 176.300 0.051 0.000 1.077 100 R CA 0.073 56.200 56.100 0.045 0.000 1.034 100 R CB 0.666 30.953 30.300 -0.022 0.000 0.993 100 R HN 0.146 nan 8.270 nan 0.000 0.459 101 T N -2.015 112.570 114.554 0.053 0.000 2.915 101 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 101 T C 0.761 175.502 174.700 0.069 0.000 1.071 101 T CA 0.625 62.766 62.100 0.068 0.000 1.132 101 T CB 0.218 69.119 68.868 0.056 0.000 0.878 101 T HN 0.300 nan 8.240 nan 0.000 0.479 102 S N 0.280 116.000 115.700 0.034 0.000 2.600 102 S HA 0.600 5.070 4.470 -0.000 0.000 0.300 102 S C -0.990 173.597 174.600 -0.021 0.000 1.087 102 S CA -0.940 57.282 58.200 0.036 0.000 0.965 102 S CB 1.176 64.392 63.200 0.027 0.000 1.089 102 S HN 0.384 nan 8.310 nan 0.000 0.496 103 F N 3.017 122.871 119.950 -0.160 0.000 2.602 103 F HA 0.348 4.875 4.527 -0.000 0.000 0.385 103 F C 0.382 175.993 175.800 -0.314 0.000 1.063 103 F CA -0.469 57.341 58.000 -0.318 0.000 1.233 103 F CB -0.043 38.742 39.000 -0.358 0.000 1.067 103 F HN 0.510 nan 8.300 nan 0.000 0.564 104 A N 5.232 127.325 122.820 -1.213 0.000 2.290 104 A HA 0.303 4.623 4.320 -0.000 0.000 0.310 104 A C 0.719 177.465 177.584 -1.396 0.000 1.202 104 A CA -0.562 50.773 52.037 -1.171 0.000 0.837 104 A CB 0.419 18.545 19.000 -1.456 0.000 1.139 104 A HN 0.835 nan 8.150 nan 0.000 0.509 105 D N 1.313 121.268 120.400 -0.741 0.000 2.178 105 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 105 D C 1.259 177.440 176.300 -0.197 0.000 0.980 105 D CA 2.118 55.916 54.000 -0.336 0.000 0.842 105 D CB -0.313 40.452 40.800 -0.058 0.000 0.948 105 D HN 0.756 nan 8.370 nan 0.000 0.472 106 F N -0.236 119.671 119.950 -0.072 0.000 2.641 106 F HA 0.255 4.782 4.527 -0.000 0.000 0.298 106 F C 1.919 177.826 175.800 0.179 0.000 1.146 106 F CA 0.032 58.065 58.000 0.056 0.000 1.464 106 F CB -0.931 38.106 39.000 0.063 0.000 1.101 106 F HN -0.087 nan 8.300 nan 0.000 0.585 107 A N 0.599 123.378 122.820 -0.069 0.000 1.968 107 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 107 A C 2.173 180.101 177.584 0.575 0.000 1.169 107 A CA 1.639 53.768 52.037 0.153 0.000 0.638 107 A CB -1.363 17.435 19.000 -0.336 0.000 0.812 107 A HN 0.400 nan 8.150 nan 0.000 0.446 108 T N 0.429 115.275 114.554 0.486 0.000 2.929 108 T HA 0.014 4.364 4.350 -0.000 0.000 0.271 108 T C 1.940 176.849 174.700 0.349 0.000 1.085 108 T CA 1.154 63.592 62.100 0.562 0.000 1.125 108 T CB -0.260 68.844 68.868 0.394 0.000 0.874 108 T HN 0.562 nan 8.240 nan 0.000 0.494 109 A N 0.379 123.396 122.820 0.328 0.000 2.119 109 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 109 A C 0.501 178.104 177.584 0.032 0.000 1.153 109 A CA 0.388 52.494 52.037 0.115 0.000 0.692 109 A CB -0.415 18.593 19.000 0.013 0.000 0.799 109 A HN 0.398 nan 8.150 nan 0.000 0.458 110 F N -1.229 118.845 119.950 0.207 0.000 2.377 110 F HA 0.353 4.880 4.527 -0.000 0.000 0.328 110 F C 1.629 177.532 175.800 0.171 0.000 1.094 110 F CA 0.065 58.180 58.000 0.192 0.000 1.093 110 F CB 1.211 40.352 39.000 0.235 0.000 1.214 110 F HN -0.130 nan 8.300 nan 0.000 0.518 111 T N -0.559 114.175 114.554 0.301 0.000 3.044 111 T HA 0.062 4.412 4.350 -0.000 0.000 0.255 111 T C 0.084 174.926 174.700 0.237 0.000 1.073 111 T CA 0.712 62.915 62.100 0.172 0.000 1.125 111 T CB -0.049 68.878 68.868 0.098 0.000 0.908 111 T HN 0.291 nan 8.240 nan 0.000 0.480 112 E N 1.272 121.654 120.200 0.303 0.000 2.224 112 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 112 E C -1.310 175.397 176.600 0.179 0.000 0.878 112 E CA -0.376 56.157 56.400 0.222 0.000 0.759 112 E CB 2.656 32.451 29.700 0.160 0.000 1.164 112 E HN -0.028 nan 8.360 nan 0.000 0.414 113 V N 2.176 122.135 119.914 0.075 0.000 2.789 113 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 113 V C -0.387 175.553 176.094 -0.257 0.000 1.073 113 V CA -0.917 61.310 62.300 -0.122 0.000 0.921 113 V CB 2.453 34.164 31.823 -0.186 0.000 1.009 113 V HN 0.392 nan 8.190 nan 0.000 0.426 114 V N 3.279 123.004 119.914 -0.315 0.000 2.487 114 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 114 V C -0.568 175.094 176.094 -0.721 0.000 1.028 114 V CA -0.235 61.806 62.300 -0.431 0.000 0.860 114 V CB 1.729 33.408 31.823 -0.240 0.000 0.991 114 V HN 0.961 nan 8.190 nan 0.000 0.427 115 D N 2.339 122.087 120.400 -1.087 0.000 2.585 115 D HA 0.649 5.289 4.640 -0.000 0.000 0.254 115 D C -1.497 173.950 176.300 -1.422 0.000 1.067 115 D CA -0.215 53.046 54.000 -1.232 0.000 1.090 115 D CB 2.558 42.445 40.800 -1.522 0.000 1.408 115 D HN 0.233 nan 8.370 nan 0.000 0.554 116 F N -0.655 119.092 119.950 -0.338 0.000 2.613 116 F HA 0.463 4.990 4.527 -0.000 0.000 0.314 116 F C -0.127 175.813 175.800 0.233 0.000 1.075 116 F CA -0.931 57.075 58.000 0.010 0.000 0.945 116 F CB 1.930 40.951 39.000 0.034 0.000 1.310 116 F HN -0.098 nan 8.300 nan 0.000 0.467 117 V N 2.676 122.870 119.914 0.467 0.000 2.289 117 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 117 V C -2.372 173.885 176.094 0.271 0.000 1.026 117 V CA -1.872 60.637 62.300 0.349 0.000 0.807 117 V CB 0.840 32.828 31.823 0.274 0.000 1.044 117 V HN 0.465 nan 8.190 nan 0.000 0.443 118 P HA 0.005 nan 4.420 nan 0.000 0.269 118 P C 0.269 177.681 177.300 0.187 0.000 1.217 118 P CA 0.098 63.304 63.100 0.178 0.000 0.783 118 P CB 0.749 32.524 31.700 0.125 0.000 0.898 119 Y N 1.602 121.936 120.300 0.056 0.000 2.133 119 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 119 Y C 1.022 176.942 175.900 0.034 0.000 1.134 119 Y CA 1.124 59.251 58.100 0.045 0.000 1.133 119 Y CB -0.690 37.790 38.460 0.033 0.000 0.987 119 Y HN 0.296 nan 8.280 nan 0.000 0.502 120 E N 1.891 122.093 120.200 0.005 0.000 2.729 120 E HA -0.147 4.203 4.350 -0.000 0.000 0.246 120 E C 0.805 177.340 176.600 -0.108 0.000 0.984 120 E CA 0.653 56.996 56.400 -0.095 0.000 0.951 120 E CB 0.363 30.069 29.700 0.009 0.000 0.914 120 E HN 0.499 nan 8.360 nan 0.000 0.509 121 D N 2.917 123.217 120.400 -0.168 0.000 2.158 121 D HA -0.240 4.400 4.640 -0.000 0.000 0.197 121 D C 1.469 177.738 176.300 -0.052 0.000 0.995 121 D CA 1.941 55.874 54.000 -0.112 0.000 0.846 121 D CB -0.032 40.697 40.800 -0.117 0.000 0.941 121 D HN 0.481 nan 8.370 nan 0.000 0.456 122 S N -0.966 114.711 115.700 -0.039 0.000 2.500 122 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 122 S C 1.823 176.425 174.600 0.004 0.000 0.989 122 S CA 0.588 58.780 58.200 -0.014 0.000 0.951 122 S CB -0.376 62.818 63.200 -0.009 0.000 0.759 122 S HN 0.419 nan 8.310 nan 0.000 0.523 123 L N -0.417 120.813 121.223 0.012 0.000 2.638 123 L HA 0.311 4.651 4.340 -0.000 0.000 0.232 123 L C 2.239 179.142 176.870 0.054 0.000 1.099 123 L CA 0.013 54.877 54.840 0.039 0.000 0.883 123 L CB -0.057 42.034 42.059 0.054 0.000 1.136 123 L HN 0.168 nan 8.230 nan 0.000 0.492 124 K N 0.253 120.672 120.400 0.032 0.000 2.147 124 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 124 K C 1.993 178.612 176.600 0.031 0.000 1.049 124 K CA 1.163 57.471 56.287 0.034 0.000 0.936 124 K CB 0.045 32.544 32.500 -0.001 0.000 0.722 124 K HN 0.095 nan 8.250 nan 0.000 0.446 125 Q N 1.375 121.189 119.800 0.023 0.000 2.079 125 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 125 Q C 1.860 177.888 176.000 0.047 0.000 0.974 125 Q CA 1.330 57.145 55.803 0.021 0.000 0.840 125 Q CB -0.201 28.544 28.738 0.013 0.000 0.898 125 Q HN 0.262 nan 8.270 nan 0.000 0.430 126 L N -0.143 121.118 121.223 0.062 0.000 2.012 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 126 L C 2.400 179.352 176.870 0.137 0.000 1.073 126 L CA 1.311 56.204 54.840 0.088 0.000 0.748 126 L CB -0.838 41.273 42.059 0.087 0.000 0.891 126 L HN 0.320 nan 8.230 nan 0.000 0.431 127 A N -0.016 122.901 122.820 0.161 0.000 1.940 127 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 127 A C 2.376 180.067 177.584 0.178 0.000 1.176 127 A CA 1.594 53.787 52.037 0.259 0.000 0.631 127 A CB -0.491 18.663 19.000 0.258 0.000 0.814 127 A HN 0.359 nan 8.150 nan 0.000 0.446 128 R N -0.448 120.092 120.500 0.067 0.000 2.092 128 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 128 R C 1.967 178.310 176.300 0.071 0.000 1.119 128 R CA 1.269 57.372 56.100 0.005 0.000 0.970 128 R CB -0.301 29.982 30.300 -0.029 0.000 0.864 128 R HN 0.556 nan 8.270 nan 0.000 0.440 129 E N 0.830 121.079 120.200 0.081 0.000 2.077 129 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 129 E C 2.037 178.700 176.600 0.104 0.000 0.989 129 E CA 1.027 57.470 56.400 0.072 0.000 0.800 129 E CB -0.190 29.547 29.700 0.062 0.000 0.746 129 E HN 0.347 nan 8.360 nan 0.000 0.452 130 R N -0.058 120.559 120.500 0.196 0.000 2.083 130 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 130 R C 2.391 178.915 176.300 0.373 0.000 1.137 130 R CA 1.330 57.609 56.100 0.298 0.000 0.951 130 R CB -0.620 29.986 30.300 0.510 0.000 0.851 130 R HN 0.202 nan 8.270 nan 0.000 0.434 131 Y N 2.216 122.595 120.300 0.132 0.000 2.081 131 Y HA -0.350 4.199 4.550 -0.000 0.000 0.280 131 Y C 2.608 178.499 175.900 -0.015 0.000 1.163 131 Y CA 2.074 60.104 58.100 -0.117 0.000 1.135 131 Y CB -0.213 37.984 38.460 -0.439 0.000 0.970 131 Y HN -0.200 nan 8.280 nan 0.000 0.498 132 K N -0.215 120.245 120.400 0.100 0.000 2.103 132 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 132 K C 2.377 178.900 176.600 -0.129 0.000 1.048 132 K CA 0.918 57.203 56.287 -0.004 0.000 0.930 132 K CB -1.367 31.140 32.500 0.012 0.000 0.716 132 K HN 0.587 nan 8.250 nan 0.000 0.444 133 A N -0.330 122.368 122.820 -0.203 0.000 1.930 133 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 133 A C 2.141 179.261 177.584 -0.773 0.000 1.175 133 A CA 1.561 53.275 52.037 -0.539 0.000 0.627 133 A CB -0.707 17.907 19.000 -0.643 0.000 0.815 133 A HN 0.577 nan 8.150 nan 0.000 0.443 134 Y N -0.537 119.491 120.300 -0.452 0.000 2.242 134 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 134 Y C 3.048 178.877 175.900 -0.119 0.000 1.137 134 Y CA 1.581 59.499 58.100 -0.302 0.000 1.181 134 Y CB -0.293 38.018 38.460 -0.248 0.000 0.989 134 Y HN 0.292 nan 8.280 nan 0.000 0.527 135 R N 0.065 120.529 120.500 -0.060 0.000 2.083 135 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 135 R C 2.131 178.407 176.300 -0.040 0.000 1.137 135 R CA 1.615 57.677 56.100 -0.064 0.000 0.951 135 R CB -1.359 28.871 30.300 -0.118 0.000 0.851 135 R HN 0.307 nan 8.270 nan 0.000 0.434 136 V N 0.695 120.545 119.914 -0.107 0.000 2.407 136 V HA -0.076 4.043 4.120 -0.000 0.000 0.248 136 V C 2.634 178.684 176.094 -0.073 0.000 1.055 136 V CA 1.906 64.144 62.300 -0.104 0.000 1.049 136 V CB -0.997 30.731 31.823 -0.158 0.000 0.662 136 V HN 0.696 nan 8.190 nan 0.000 0.455 137 A N -0.638 122.137 122.820 -0.075 0.000 2.235 137 A HA 0.360 4.680 4.320 -0.000 0.000 0.208 137 A C 1.960 179.613 177.584 0.115 0.000 1.172 137 A CA 1.054 53.132 52.037 0.068 0.000 0.786 137 A CB -0.675 18.450 19.000 0.207 0.000 0.804 137 A HN 1.200 nan 8.150 nan 0.000 0.479 138 G N -2.174 106.674 108.800 0.079 0.000 2.157 138 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 138 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 138 G C -0.001 174.889 174.900 -0.018 0.000 0.979 138 G CA 0.076 45.176 45.100 0.000 0.000 0.650 138 G HN 0.316 nan 8.290 nan 0.000 0.529 139 F N 1.272 121.248 119.950 0.043 0.000 2.450 139 F HA 0.334 4.861 4.527 0.000 0.000 0.339 139 F C 1.073 176.865 175.800 -0.013 0.000 1.146 139 F CA -0.308 57.722 58.000 0.050 0.000 1.267 139 F CB 0.633 39.702 39.000 0.115 0.000 1.178 139 F HN 0.117 nan 8.300 nan 0.000 0.585 140 N N 3.258 122.052 118.700 0.156 0.000 2.422 140 N HA 0.344 5.084 4.740 -0.000 0.000 0.264 140 N C -1.331 174.213 175.510 0.058 0.000 1.063 140 N CA -0.383 52.709 53.050 0.069 0.000 0.959 140 N CB 0.563 39.077 38.487 0.045 0.000 1.087 140 N HN 0.500 nan 8.380 nan 0.000 0.483 141 L N 2.999 124.216 121.223 -0.010 0.000 2.334 141 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 141 L C 0.075 176.962 176.870 0.028 0.000 1.036 141 L CA -0.727 54.075 54.840 -0.063 0.000 0.807 141 L CB 1.571 43.423 42.059 -0.345 0.000 1.231 141 L HN 0.631 nan 8.230 nan 0.000 0.438 142 N N -0.276 118.465 118.700 0.069 0.000 2.815 142 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 142 N C -1.416 174.137 175.510 0.072 0.000 1.202 142 N CA -0.321 52.772 53.050 0.072 0.000 0.925 142 N CB 2.330 40.829 38.487 0.020 0.000 1.622 142 N HN 0.640 nan 8.380 nan 0.000 0.497 143 T N -0.139 114.442 114.554 0.045 0.000 2.945 143 T HA 0.973 5.323 4.350 -0.000 0.000 0.286 143 T C -0.205 174.466 174.700 -0.048 0.000 1.025 143 T CA -0.554 61.555 62.100 0.015 0.000 1.039 143 T CB 1.970 70.845 68.868 0.012 0.000 1.068 143 T HN 0.655 nan 8.240 nan 0.000 0.497 144 A N 1.029 123.797 122.820 -0.087 0.000 2.599 144 A HA 0.753 5.073 4.320 -0.000 0.000 0.290 144 A C -0.482 177.201 177.584 0.164 0.000 1.101 144 A CA -1.005 51.017 52.037 -0.026 0.000 0.674 144 A CB 1.234 20.159 19.000 -0.125 0.000 1.277 144 A HN 0.893 nan 8.150 nan 0.000 0.419 145 T N 1.202 115.904 114.554 0.247 0.000 2.855 145 T HA 0.478 4.828 4.350 -0.000 0.000 0.281 145 T C -0.820 174.137 174.700 0.427 0.000 1.007 145 T CA -0.165 62.132 62.100 0.329 0.000 1.009 145 T CB 0.983 69.961 68.868 0.183 0.000 0.983 145 T HN 0.546 nan 8.240 nan 0.000 0.455 146 W N 3.248 124.696 121.300 0.246 0.000 2.331 146 W HA 0.565 5.225 4.660 -0.000 0.000 0.306 146 W C -0.340 176.209 176.519 0.051 0.000 1.162 146 W CA -0.469 56.940 57.345 0.107 0.000 1.232 146 W CB -0.085 29.299 29.460 -0.126 0.000 1.235 146 W HN 0.879 nan 8.180 nan 0.000 0.479 147 K N 0.000 120.109 120.400 -0.486 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 147 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543